Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1369,-1.398,.1957;-1.6975,-.7012,.7539;-3.0775,-1.3111,.3606;-.355,.614,-1.6479;3.1647,1.1615,-.211;-.7208,-1.3663,-2.5035;-.914,.5802,1.4495;-.6411,1.1078,.6879;1.5703,-.3558,2.1379;2.0191,-.1086,1.3023;-.0716,.26,1.8361;1.5665,-1.3145,2.1513;2.5517,.4284,-.2861;1.7462,.7976,-.702;.1592,1.3554,-1.2267;.0027,2.1314,-1.7661;-1.2571,-.6434,-2.1707;-1.6697,-.9837,-1.3337; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.5899719593 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.058e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1369,-1.398,.1957;-1.6975,-.7012,.7539;-3.0775,-1.3111,.3606;-.355,.614,-1.6479;3.1647,1.1615,-.211;-.7208,-1.3663,-2.5035;-.914,.5802,1.4495;-.6411,1.1078,.6879;1.5703,-.3558,2.1379;2.0191,-.1086,1.3023;-.0716,.26,1.8361;1.5665,-1.3145,2.1513;2.5517,.4284,-.2861;1.7462,.7976,-.702;.1592,1.3554,-1.2267;.0027,2.1314,-1.7661;-1.2571,-.6434,-2.1707;-1.6697,-.9837,-1.3337; -457.68003733 291.58997196 -749.27000928 -1211.72271348 462.45270420 -912.65180489 454.97176757 2.00595261 30.000011639977 30.000011639977 60.000023279954 -30.071545394239 -2.678159662026 -32.749705056265 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4724 -530.1674 -530.1407 -529.9013 -529.8201 -529.6031 -30.6511 -30.2719 -30.1197 -29.8626 -29.7158 -29.3205 -16.5618 -16.2177 -16.0694 -15.8375 -15.7702 -15.4576 -13.4303 -12.6993 -12.3935 -11.9564 -11.6440 -11.1024 -10.3476 -10.0354 -9.9637 -9.7964 -9.6501 -9.4066 2.8154 3.8297 4.1022 4.5431 4.6905 6.0538 7.8869 8.2007 8.4994 9.2404 9.7584 10.2042 22.4027 22.7189 23.4000 23.5817 24.1816 24.5109 24.8645 25.4188 25.6091 26.1375 26.5463 27.0930 27.4710 27.6220 28.4604 28.8066 28.8740 29.6529 31.2107 31.4044 32.1259 32.4164 32.5405 33.1759 33.4995 34.0595 34.7696 35.3565 37.5661 38.7733 45.8880 48.0313 48.2150 48.4054 48.4273 48.4923 48.6785 48.7042 48.7756 48.8315 48.9394 49.0418 49.2016 49.2771 49.4961 49.5424 49.8891 50.7084 52.0623 53.0078 53.5301 53.9171 54.4157 54.6941 68.0782 68.6687 69.0998 69.2002 69.7427 70.1498 73.9567 74.6212 75.0790 75.2622 75.9869 76.8572 686.2207 690.8297 691.8945 694.7379 695.0165 696.3996 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.880739 0.457277 0.419557 0.465751 0.418467 0.421617 -0.893559 0.429363 -0.866338 0.448351 0.453083 0.416472 -0.867319 0.455284 -0.888869 0.427292 -0.876439 0.460748 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8807 0.5427 0.5804 0.5342 0.5815 0.5784 8.8936 0.5706 8.8663 0.5516 0.5469 0.5835 8.8673 0.5447 8.8889 0.5727 8.8764 0.5393 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8807 0.4573 0.4196 0.4658 0.4185 0.4216 -0.8936 0.4294 -0.8663 0.4484 0.4531 0.4165 -0.8673 0.4553 -0.8889 0.4273 -0.8764 0.4607 1.6504 0.8185 0.8045 0.8095 0.8050 0.8025 1.6537 0.8254 1.6583 0.8225 0.8198 0.8064 1.6576 0.8138 1.6608 0.7992 1.6593 0.8143 1.6504 0.8185 0.8045 0.8095 0.8050 0.8025 1.6537 0.8254 1.6583 0.8225 0.8198 0.8064 1.6576 0.8138 1.6608 0.7992 1.6593 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6303 0.8041 0.1822 0.1876 0.6156 0.1912 0.8056 0.8026 0.7455 0.6749 0.6744 0.1465 0.8072 0.1470 0.6769 0.1345 0.7968 0.6319 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 8 9 8 10 8 11 9 12 12 13 13 14 14 15 16 17 -0.005554641 -457.638726607923 0.26598 -0.01413 0.25185 0.29412 -0.03270 0.26141 -1.05821 0.06980 -0.98841 1.05296 2.67642 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1384,-1.3996,.1978;-1.7055,-.6978,.7533;-3.0793,-1.3154,.3596;-.3542,.6148,-1.6467;3.1667,1.1612,-.2113;-.7225,-1.366,-2.5039;-.9151,.5772,1.4497;-.6445,1.1064,.6882;1.5707,-.3538,2.136;2.0186,-.1075,1.2998;-.0712,.2594,1.8348;1.5686,-1.3122,2.1515;2.5538,.4283,-.2871;1.7484,.797,-.703;.1602,1.3559,-1.2254;.0072,2.1325,-1.7657;-1.2546,-.6424,-2.1676;-1.6697,-.984,-1.3326; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6183266063 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.055e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1384,-1.3996,.1978;-1.7055,-.6978,.7533;-3.0793,-1.3154,.3596;-.3542,.6148,-1.6467;3.1667,1.1612,-.2113;-.7225,-1.366,-2.5039;-.9151,.5772,1.4497;-.6445,1.1064,.6882;1.5707,-.3538,2.136;2.0186,-.1075,1.2998;-.0712,.2594,1.8348;1.5686,-1.3122,2.1515;2.5538,.4283,-.2871;1.7484,.797,-.703;.1602,1.3559,-1.2254;.0072,2.1325,-1.7657;-1.2546,-.6424,-2.1676;-1.6697,-.984,-1.3326; -457.68003619 291.61832661 -749.29836280 -1211.78164466 462.48328187 -912.65622301 454.97618682 2.00594284 30.000011288268 30.000011288268 60.000022576535 -30.072234762297 -2.678228685678 -32.750463447975 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4705 -530.1635 -530.1383 -529.8952 -529.8117 -529.5981 -30.6488 -30.2743 -30.1188 -29.8621 -29.7173 -29.3181 -16.5631 -16.2226 -16.0740 -15.8377 -15.7695 -15.4510 -13.4281 -12.6958 -12.3920 -11.9512 -11.6438 -11.0989 -10.3434 -10.0376 -9.9622 -9.7933 -9.6484 -9.4025 2.8188 3.8337 4.1068 4.5469 4.6958 6.0559 7.8907 8.2077 8.5069 9.2484 9.7748 10.2183 22.4104 22.7261 23.4059 23.5806 24.1796 24.5201 24.8613 25.4182 25.6153 26.1414 26.5511 27.0921 27.4628 27.6306 28.4684 28.8090 28.8758 29.6565 31.2126 31.4132 32.1271 32.4294 32.5543 33.1782 33.5026 34.0549 34.7824 35.3603 37.5538 38.7659 45.8956 48.0397 48.2137 48.4051 48.4299 48.4945 48.6810 48.7039 48.7755 48.8363 48.9423 49.0493 49.2064 49.2776 49.5010 49.5391 49.8859 50.7168 52.0696 53.0103 53.5332 53.9244 54.4250 54.6862 68.0952 68.6778 69.1207 69.2191 69.7801 70.1696 73.9741 74.6332 75.0875 75.2700 76.0381 76.8839 686.2291 690.8387 691.9017 694.7527 695.0305 696.4135 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.880631 0.457457 0.419262 0.466050 0.418499 0.421853 -0.893729 0.429296 -0.866471 0.448382 0.453256 0.416535 -0.867236 0.455259 -0.888962 0.427124 -0.876619 0.460673 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8806 0.5425 0.5807 0.5340 0.5815 0.5781 8.8937 0.5707 8.8665 0.5516 0.5467 0.5835 8.8672 0.5447 8.8890 0.5729 8.8766 0.5393 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8806 0.4575 0.4193 0.4660 0.4185 0.4219 -0.8937 0.4293 -0.8665 0.4484 0.4533 0.4165 -0.8672 0.4553 -0.8890 0.4271 -0.8766 0.4607 1.6504 0.8183 0.8047 0.8091 0.8049 0.8023 1.6533 0.8254 1.6582 0.8225 0.8197 0.8064 1.6577 0.8139 1.6606 0.7993 1.6590 0.8144 1.6504 0.8183 0.8047 0.8091 0.8049 0.8023 1.6533 0.8254 1.6582 0.8225 0.8197 0.8064 1.6577 0.8139 1.6606 0.7993 1.6590 0.8144 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6303 0.8044 0.1822 0.1875 0.6154 0.1909 0.8056 0.8024 0.7456 0.6746 0.6742 0.1467 0.8072 0.1472 0.6769 0.1346 0.7969 0.6320 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 8 9 8 10 8 11 9 12 12 13 13 14 14 15 16 17 -0.005553568 -457.638731605257 0.25745 -0.01154 0.24592 0.29726 -0.03480 0.26246 -1.06786 0.06998 -0.99788 1.06072 2.69613 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1384,-1.3996,.1978;-1.7055,-.6978,.7533;-3.0793,-1.3154,.3596;-.3542,.6148,-1.6467;3.1667,1.1612,-.2113;-.7225,-1.366,-2.5039;-.9151,.5772,1.4497;-.6445,1.1064,.6882;1.5707,-.3538,2.136;2.0186,-.1075,1.2998;-.0712,.2594,1.8348;1.5686,-1.3122,2.1515;2.5538,.4283,-.2871;1.7484,.797,-.703;.1602,1.3559,-1.2254;.0072,2.1325,-1.7657;-1.2546,-.6424,-2.1676;-1.6697,-.984,-1.3326; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6183266063 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.055e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1384,-1.3996,.1978;-1.7055,-.6978,.7533;-3.0793,-1.3154,.3596;-.3542,.6148,-1.6467;3.1667,1.1612,-.2113;-.7225,-1.366,-2.5039;-.9151,.5772,1.4497;-.6445,1.1064,.6882;1.5707,-.3538,2.136;2.0186,-.1075,1.2998;-.0712,.2594,1.8348;1.5686,-1.3122,2.1515;2.5538,.4283,-.2871;1.7484,.797,-.703;.1602,1.3559,-1.2254;.0072,2.1325,-1.7657;-1.2546,-.6424,-2.1676;-1.6697,-.984,-1.3326; 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